Hydrogen Bond Networks of Glycol Molecules on ZIF-8 Surfaces as Semipermeable Films for Efficient Carbon Capture

Jing Li, Bei Liu, Xianren Zhang, Dapeng Cao, Guangjin Chen

Research output: Contribution to journalArticle

3 Citations (Scopus)


Efficient carbon capture is an essential step in many energy-related processes. Here, we use molecular dynamics simulations and free energy analysis to investigate the inherent implication of the ZIF-8/glycol slurry based adsorption and absorption hybrid technique for carbon capture. Our results reveal that the formation of two-layer ordered hydrogen bond (HB) networks of glycol molecules on the ZIF-8 surface is the physical origin of the high efficiency of using ZIF-8/glycol slurry for carbon capture. It is found that the film composed of two-layer HB networks acts as a selective gatekeeper, allowing the penetration of CO2 molecules but efficiently blocking CH4. The interaction between the HB-forming solvent and ZIF-8 is the key to the formation of the semipermeable film, while the solute-solvent interaction is essential for film crossing. Finally, we discuss the basis for the design of highly efficient nanopore/slurry system for filtering and separation technologies. The uncovered mechanism for the hybrid technique opens up an exciting strategy for highly efficient CO2 separation.

Original languageEnglish
Pages (from-to)25347-25352
Number of pages6
JournalJournal of Physical Chemistry C
Issue number45
Publication statusPublished - Nov 16 2017


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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